1-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 684679
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CN1CC(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-23-14-10-22-20(27)21(23)8-12-25(13-9-21)19(26)16-24-11-7-18(15-24)17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3,(H,22,27)
• InChIKey: WMDOVECNZXMTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(3-phenylpyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(3-phenylpyrrolidin-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.113545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6617532
• LogD (pH = 7.4): -0.7029543
• Log P: 0.19128165
• 摩尔折射率: 106.1213 cm^3
• 极化性: 41.15748 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3