(1R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one

• ChemBase编号: 202267
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N12[C@]3(N=C4C1=CC(=O)C=C4)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: O=C1C=CC2=N[C@]34N(C2=C1)C1=C(CCCC1)CC4CCCC3
• InChI: InChI=1S/C19H22N2O/c22-15-8-9-16-18(12-15)21-17-7-2-1-5-13(17)11-14-6-3-4-10-19(14,21)20-16/h8-9,12,14H,1-7,10-11H2/t14?,19-/m0/s1
• InChIKey: DDBSWDOVRIISKC-PKDNWHCCSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one
• IUPAC传统名: (1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-one

登记号

• PubChem SID: 164258177
• PubChem CID: 16400055

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1351507
• LogD (pH = 7.4): 3.8486378
• Log P: 3.872406
• 摩尔折射率: 90.9206 cm^3
• 极化性: 33.293106 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds