N-[(3R,4S)-4-cyclopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 616898
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: [C@H]1([C@@H](NC(=O)CCSC)CN(C1)CCc1ncccc1)C1CC1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCc1ccccn1
• InChI: InChI=1S/C18H27N3OS/c1-23-11-8-18(22)20-17-13-21(12-16(17)14-5-6-14)10-7-15-4-2-3-9-19-15/h2-4,9,14,16-17H,5-8,10-13H2,1H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: AQXBZGHKAVNEGD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.636741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1824125
• LogD (pH = 7.4): 0.5494073
• Log P: 1.7908481
• 摩尔折射率: 95.4262 cm^3
• 极化性: 37.630993 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8