N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbutanamide

• ChemBase编号: 499644
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCCOC)NC(=O)CC(C)C
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H32N2O3/c1-15(2)14-18(24)23-19-16-6-4-5-7-17(16)21(8-10-22-11-9-21)20(19)26-13-12-25-3/h4-7,15,19-20,22H,8-14H2,1-3H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: YNWWVHBMXDLSRN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbutanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbutanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.596711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2006721
• LogD (pH = 7.4): -0.50061744
• Log P: 2.0184855
• 摩尔折射率: 102.5886 cm^3
• 极化性: 40.60521 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 2.49
• LOG S: -3.96
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7