1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 620612
• 分子式: C14H25N7O2
• 平均质量: 323.394
• 单一同位素质量: 323.20697308
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1cnnn1
• InChI: InChI=1S/C14H25N7O2/c1-18-2-4-19(5-3-18)6-12-7-20(8-13(12)10-22)14(23)9-21-11-15-16-17-21/h11-13,22H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: DBXCIRSKMPSHHD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.520763
• LogD (pH = 7.4): -3.7719321
• Log P: -2.62753
• 摩尔折射率: 99.1557 cm^3
• 极化性: 32.82652 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.65
• LOG S: -0.6
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5