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

• ChemBase编号: 514481
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@H]1(NC(=O)c2cnccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OCCOC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-27-13-14-28-20-19(25-21(26)16-5-4-10-24-15-16)17-6-2-3-7-18(17)22(20)8-11-23-12-9-22/h2-7,10,15,19-20,23H,8-9,11-14H2,1H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: RSDKTDSBONAKKQ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0013459
• LogD (pH = 7.4): -1.2963004
• Log P: 1.2228639
• 摩尔折射率: 107.3257 cm^3
• 极化性: 41.719875 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.1
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6