(2R,3R)-N-(furan-2-ylmethyl)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 492971
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1)NCc1ccco1
• InChI: InChI=1S/C23H29N3O3/c27-21-20(25-11-3-4-12-25)18-7-1-2-8-19(18)23(21)9-13-26(14-10-23)22(28)24-16-17-6-5-15-29-17/h1-2,5-8,15,20-21,27H,3-4,9-14,16H2,(H,24,28)/t20-,21+/m1/s1
• InChIKey: JJFWKVSRECQXSM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-(furan-2-ylmethyl)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-N-(furan-2-ylmethyl)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-N-(2-furylmethyl)-2-hydroxy-3-(1-pyrrolidinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7220383
• LogD (pH = 7.4): -0.48455954
• Log P: 1.6775827
• 摩尔折射率: 111.3267 cm^3
• 极化性: 43.023945 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.89
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3