2-cyclopropyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 513422
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSCCN1CCCC1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)CSCCN1CCCC1
• InChI: InChI=1S/C20H33N3O2S/c24-18-6-8-20(16-23(18)17-4-5-17)7-3-11-22(15-20)19(25)14-26-13-12-21-9-1-2-10-21/h17H,1-16H2
• InChIKey: HZXPEDCRCXAPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.429432
• LogD (pH = 7.4): -0.78060925
• Log P: 0.70141035
• 摩尔折射率: 106.7221 cm^3
• 极化性: 41.662777 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6