4-[(3,4-dimethoxypyridin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 857816
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C12(N(CCN(Cc3c(c(ccn3)OC)OC)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccnc(c1OC)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H30N4O3/c1-21-10-8-19(7-5-17(21)24)14-23(12-11-22(19)2)13-15-18(26-4)16(25-3)6-9-20-15/h6,9H,5,7-8,10-14H2,1-4H3
• InChIKey: KBMIQNPHRZSAGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2321498
• LogD (pH = 7.4): -1.3526391
• Log P: -0.17374356
• 摩尔折射率: 100.5089 cm^3
• 极化性: 39.37357 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.43
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4