5-{3-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 430082
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC[C@H]2[C@H](C1)CCCC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H34N2O2/c30-25-11-14-27(28-25,18-20-9-10-21-5-1-3-7-23(21)17-20)15-12-26(31)29-16-13-22-6-2-4-8-24(22)19-29/h1,3,5,7,9-10,17,22,24H,2,4,6,8,11-16,18-19H2,(H,28,30)/t22-,24-,27?/m0/s1
• InChIKey: SGRUISYDUAOZAK-ZRUXRWDSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-(2-naphthylmethyl)-5-{3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.570561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.978373
• LogD (pH = 7.4): 3.9783738
• Log P: 3.9783738
• 摩尔折射率: 123.3521 cm^3
• 极化性: 49.399963 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5