(1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.02,11.05,10.015,20]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone

• ChemBase编号: 214333
• 分子式: C24H23N5O6
• 平均质量: 477.46932
• 单一同位素质量: 477.16483348
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)[C@H]1N(c3c(C2)cc([N+](=O)[O-])cc3)C[C@@H]2Cn3c([C@H]1C2)cccc3=O
• Canonical SMILES: O=C1N(C)C(=O)C2(C(=O)N1C)Cc1cc(ccc1N1[C@H]2[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C24H23N5O6/c1-25-21(31)24(22(32)26(2)23(25)33)10-14-9-15(29(34)35)6-7-17(14)28-12-13-8-16(20(24)28)18-4-3-5-19(30)27(18)11-13/h3-7,9,13,16,20H,8,10-12H2,1-2H3/t13?,16?,20-/m0/s1
• InChIKey: QKJGBEJLTWICQQ-SKMDKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone
• IUPAC传统名: (1'S,2'S,13'R)-1,5-dimethyl-7'-nitro-11',15'-diazaspiro[1,5-diazinane-3,3'-pentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]henicosane]-5'(10'),6',8',17',19'-pentaene-2,4,6,16'-tetrone

登记号

• PubChem SID: 164270243
• PubChem CID: 25427531

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1123078
• LogD (pH = 7.4): 1.1123081
• Log P: 1.1123081
• 摩尔折射率: 126.7115 cm^3
• 极化性: 46.193436 Å^3
• 极化表面积: 127.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds