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

• ChemBase编号: 446004
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-20-5-3-2-4-17(20)12-23-13-18(15-6-7-15)19(14-23)22-21(24)16-8-10-26-11-9-16/h2-5,15-16,18-19H,6-14H2,1H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: WFICIUJPTRCBQI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxybenzyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.557044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8032487
• LogD (pH = 7.4): 0.969527
• Log P: 1.8952272
• 摩尔折射率: 101.5386 cm^3
• 极化性: 39.86502 Å^3
• 极化表面积: 50.8 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: 1.58
• LOG S: -3.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6