2-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 725777
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: [C@H]1(NC(=O)c2cc(ncc2)Cl)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccnc(c2)Cl)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H22ClN3O2/c1-26-18-17(24-19(25)13-6-9-23-16(21)12-13)14-4-2-3-5-15(14)20(18)7-10-22-11-8-20/h2-6,9,12,17-18,22H,7-8,10-11H2,1H3,(H,24,25)/t17-,18+/m1/s1
• InChIKey: RJUUWWZLRKYYFU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: 2-chloro-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.814488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1250929
• LogD (pH = 7.4): -0.42498094
• Log P: 2.0940614
• 摩尔折射率: 102.1483 cm^3
• 极化性: 39.28176 Å^3
• 极化表面积: 63.25 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: 2.19
• LOG S: -3.78
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3