N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 613600
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(noc2c1CCCC2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2noc3c2CCCC3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-27-20-18(24-21(26)19-15-7-3-5-9-17(15)28-25-19)14-6-2-4-8-16(14)22(20)10-12-23-13-11-22/h2,4,6,8,18,20,23H,3,5,7,9-13H2,1H3,(H,24,26)/t18-,20+/m1/s1
• InChIKey: BZJJSSCIGMBTIP-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.159692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76488215
• LogD (pH = 7.4): -0.06454092
• Log P: 2.4542556
• 摩尔折射率: 107.0228 cm^3
• 极化性: 40.726414 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 3