(3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 188141
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCOCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H34N2O4/c1-20-3-2-4-21(14-26-21)18(20)11-15-16(19(24)27-17(15)12-20)13-22-5-6-23-7-9-25-10-8-23/h15-18,22H,2-14H2,1H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: HDKULJYCKVVOPP-VBSSSLMHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-8a-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164244051
• PubChem CID: 16396985

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0133824
• LogD (pH = 7.4): -0.8967482
• Log P: 1.2086244
• 摩尔折射率: 101.6326 cm^3
• 极化性: 40.980263 Å^3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 5
• 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