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

• ChemBase编号: 484659
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: n1c(sc2c1CCCC2)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H28N4OS/c1-21-10-11-22(13-18(21)7-6-16(23)19-9-8-18)12-17-20-14-4-2-3-5-15(14)24-17/h2-13H2,1H3,(H,19,23)
• InChIKey: CMCPTAYFPSPTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-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

• Acid pKa: 14.183197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6560739
• LogD (pH = 7.4): 0.09013983
• Log P: 1.2446922
• 摩尔折射率: 96.8968 cm^3
• 极化性: 37.644432 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2