N-[(2R,3R)-2-methoxy-1'-[4-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 318309
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)N1CCOCC1)cccc2
• InChI: InChI=1S/C29H37N3O4/c1-20(2)27(33)30-25-23-6-4-5-7-24(23)29(26(25)35-3)12-14-32(15-13-29)28(34)21-8-10-22(11-9-21)31-16-18-36-19-17-31/h4-11,20,25-26H,12-19H2,1-3H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: QHLMQYACEIYEPG-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[4-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[4-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[4-(4-morpholinyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.222558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.230518
• LogD (pH = 7.4): 3.230519
• Log P: 3.2305198
• 摩尔折射率: 140.7095 cm^3
• 极化性: 53.75954 Å^3
• 极化表面积: 71.11 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: 2.47
• LOG S: -5.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3