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

• ChemBase编号: 328527
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [C@H]1(NC(=O)c2[nH]ccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc[nH]2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-24-17-16(22-18(23)15-7-4-10-21-15)13-5-2-3-6-14(13)19(17)8-11-20-12-9-19/h2-7,10,16-17,20-21H,8-9,11-12H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: YZROSCRRCOUNNP-SJORKVTESA-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]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrrole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.611825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7317607
• LogD (pH = 7.4): -1.0317106
• Log P: 1.4873971
• 摩尔折射率: 93.0754 cm^3
• 极化性: 35.952774 Å^3
• 极化表面积: 66.15 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: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3