3,7-dimethyl-11-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 636908
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H30N4OS/c1-21-12-8-19(9-13-21)14-23(11-5-10-22(19)2)18(24)17-20-15-6-3-4-7-16(15)25-17/h3-14H2,1-2H3
• InChIKey: VFCKRAVDTWRPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.539891
• LogD (pH = 7.4): -0.020964991
• Log P: 1.6238396
• 摩尔折射率: 102.8681 cm^3
• 极化性: 39.290195 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1