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

• ChemBase编号: 651756
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: [C@H]1(NC(=O)c2cnc(cc2)N)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(nc2)N)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-26-18-17(24-19(25)13-6-7-16(21)23-12-13)14-4-2-3-5-15(14)20(18)8-10-22-11-9-20/h2-7,12,17-18,22H,8-11H2,1H3,(H2,21,23)(H,24,25)/t17-,18+/m1/s1
• InChIKey: KLXLWOXMTQDIHC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: 6-amino-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.056216
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.371547
• LogD (pH = 7.4): -1.486737
• Log P: 1.0353711
• 摩尔折射率: 101.2961 cm^3
• 极化性: 38.483696 Å^3
• 极化表面积: 89.27 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: 3
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3