3-{2-[(4aS,8aS)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 450359
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)C)CC(=O)N1C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCC2)CN1C(=O)N(C2(C1=O)CCNCC2)C
• InChI: InChI=1S/C19H30N4O3/c1-21-18(26)23(17(25)19(21)7-9-20-10-8-19)13-16(24)22-11-6-14-4-2-3-5-15(14)12-22/h14-15,20H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: UIBGDYQSTVHZEC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-decahydroisoquinolin-2-yl]-2-oxoethyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{2-[(4aS,8aS)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-{2-[(4aS*,8aS*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.127966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3041165
• LogD (pH = 7.4): -2.606406
• Log P: -0.08480069
• 摩尔折射率: 97.2979 cm^3
• 极化性: 38.00018 Å^3
• 极化表面积: 72.96 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: 0.96
• LOG S: -2.66
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2