1,9-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 416620
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: n1c(sc2c1CCCC2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: O=C1CCC2(CCN1C)CN(CCN2C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H30N4OS/c1-21-10-9-19(8-7-18(21)24)14-23(12-11-22(19)2)13-17-20-15-5-3-4-6-16(15)25-17/h3-14H2,1-2H3
• InChIKey: NJGOVOLQRBLQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): -1.3203496
• LogD (pH = 7.4): 0.44555357
• Log P: 1.4683683
• 摩尔折射率: 101.7935 cm^3
• 极化性: 39.48311 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2