N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 827614
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(nn(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cn(nc2C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-13-15(12-24(2)23-13)19(25)22-17-14-6-4-5-7-16(14)20(18(17)26-3)8-10-21-11-9-20/h4-7,12,17-18,21H,8-11H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: OCAWOOXBKRNSQN-MSOLQXFVSA-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]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.271272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1725602
• LogD (pH = 7.4): -1.4723462
• Log P: 1.0467421
• 摩尔折射率: 111.934 cm^3
• 极化性: 38.58018 Å^3
• 极化表面积: 68.18 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: 1.35
• LOG S: -2.94
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3