N-[(3R,4S)-4-cyclopropyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 682224
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2cnccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c1-24-13-19(6-7-19)18(23)21-17-12-22(11-16(17)15-4-5-15)10-14-3-2-8-20-9-14/h2-3,8-9,15-17H,4-7,10-13H2,1H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: UTNDJHYZXCFPFH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.339762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4362352
• LogD (pH = 7.4): 0.3354151
• Log P: 1.1123861
• 摩尔折射率: 92.5939 cm^3
• 极化性: 36.448677 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7