2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 672931
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(nnc(s1)C)CN1C[C@@H]([C@@H](NC(=O)CC2CCCC2)C1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1nnc(s1)C)CC1CCCC1
• InChI: InChI=1S/C18H28N4OS/c1-12-20-21-18(24-12)11-22-9-15(14-6-7-14)16(10-22)19-17(23)8-13-4-2-3-5-13/h13-16H,2-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: YLEGGLVYFZRHJA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: 2-cyclopentyl-N-{(3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.185831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20678657
• LogD (pH = 7.4): 1.3763274
• Log P: 1.4607049
• 摩尔折射率: 96.5999 cm^3
• 极化性: 37.189545 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6