2-(cyclopropylmethyl)-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647589
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: c1(sc(nc1CC)C)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H31N3OS/c1-3-17-18(25-15(2)21-17)12-22-10-4-8-20(13-22)9-7-19(24)23(14-20)11-16-5-6-16/h16H,3-14H2,1-2H3
• InChIKey: AFWNTCJHNRXRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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): -0.6051308
• LogD (pH = 7.4): 1.0704837
• Log P: 2.4818735
• 摩尔折射率: 102.2024 cm^3
• 极化性: 39.792126 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5