9-(cyclopropylmethyl)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 634945
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(sc(nc1C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H32N4OS/c1-15-18(26-16(2)21-15)13-23-11-10-22(3)20(14-23)7-6-19(25)24(9-8-20)12-17-4-5-17/h17H,4-14H2,1-3H3
• InChIKey: PMVWZEWBUREMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9093447
• LogD (pH = 7.4): -0.19595686
• Log P: 1.1040438
• 摩尔折射率: 106.2283 cm^3
• 极化性: 41.32031 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4