(3R,4S)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-4-phenylpyrrolidin-3-amine

• ChemBase编号: 818977
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-9-11-24(12-10-16)13-18-7-8-21(27-18)22(26)25-14-19(20(23)15-25)17-5-3-2-4-6-17/h2-8,16,19-20H,9-15,23H2,1H3/t19-,20+/m1/s1
• InChIKey: RQYXDIHCLUSQHP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2325978
• LogD (pH = 7.4): -0.15246901
• Log P: 2.0946136
• 摩尔折射率: 107.4593 cm^3
• 极化性: 41.475277 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4