9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469386
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(sc(nc1C)C)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H30N4OS/c1-17-20(28-18(2)24-17)15-25-13-9-22(10-14-25)8-6-21(27)26(16-22)12-7-19-5-3-4-11-23-19/h3-5,11H,6-10,12-16H2,1-2H3
• InChIKey: CSSQRQMHROOBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5020664
• LogD (pH = 7.4): 0.19200863
• Log P: 1.6701384
• 摩尔折射率: 112.4204 cm^3
• 极化性: 43.689728 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5