N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 751913
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-15(2)19-13-24(12-17-5-3-4-16(10-17)11-22)14-20(19)23-21(25)18-6-8-26-9-7-18/h3-5,10,15,18-20H,6-9,12-14H2,1-2H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: HVHLTTYYLPNJPY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.744098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30673108
• LogD (pH = 7.4): 1.466762
• Log P: 2.3727205
• 摩尔折射率: 102.5992 cm^3
• 极化性: 39.905815 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.43
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5