1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 850215
• 分子式: C19H25ClN6O2
• 平均质量: 404.8938
• 单一同位素质量: 404.17275175
• SMILES: c1(n(nnn1)CCC(=O)N1CC(c2cc(Cl)ccc2)CC1)CN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H25ClN6O2/c20-17-3-1-2-15(12-17)16-4-6-25(13-16)19(27)5-7-26-18(21-22-23-26)14-24-8-10-28-11-9-24/h1-3,12,16H,4-11,13-14H2
• InChIKey: UYIHYMMXYXVFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[3-(3-chlorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9611562
• LogD (pH = 7.4): 1.0121092
• Log P: 1.012799
• 摩尔折射率: 119.7908 cm^3
• 极化性: 40.974636 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.76
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6